============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 5 0.900 39.656 44.387 16.455 -99.200 -91.000 HIS 52 0.900 36.634 53.455 20.148 -99.200 -91.000 TRP 59 1.040 45.678 55.176 24.445 -99.200 -91.000 TRP6 59 1.020 44.277 56.995 25.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kp8A1 THR 1 HA 0.26 -0.05 0.10 -0.75 4.39 3.94 2kp8A1 THR 1 HB 0.06 0.02 -0.00 -0.04 4.32 4.36 2kp8A1 THR 1 HG23 0.00 0.05 -0.08 -0.04 1.22 1.16 2kp8A1 SER 2 H -0.04 0.26 0.06 -0.55 8.46 8.20 2kp8A1 SER 2 HA -0.09 0.08 0.32 -0.75 4.49 4.04 2kp8A1 SER 2 HB2 -0.63 -0.03 -0.02 -0.04 3.95 3.23 2kp8A1 SER 2 HB3 -0.19 -0.07 0.19 -0.04 3.93 3.82 2kp8A1 LEU 3 H -0.14 -0.00 0.20 -0.55 8.37 7.88 2kp8A1 LEU 3 HA -0.05 0.21 0.71 -0.75 4.35 4.47 2kp8A1 LEU 3 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 2kp8A1 LEU 3 HB3 -0.05 -0.10 0.24 -0.04 1.64 1.68 2kp8A1 LEU 3 HG -0.03 -0.03 -0.16 -0.04 1.64 1.39 2kp8A1 LEU 3 HD13 -0.02 0.01 0.02 -0.04 0.93 0.91 2kp8A1 LEU 3 HD23 -0.02 0.01 0.02 -0.04 0.89 0.87 2kp8A1 ILE 4 H -0.12 0.07 0.19 -0.55 8.25 7.84 2kp8A1 ILE 4 HA -0.02 0.05 0.27 -0.75 4.18 3.72 2kp8A1 ILE 4 HB 0.01 0.06 0.04 -0.04 1.89 1.97 2kp8A1 ILE 4 HG12 -0.19 -0.11 0.17 -0.04 1.49 1.32 2kp8A1 ILE 4 HG13 -0.02 0.09 0.07 -0.04 1.21 1.31 2kp8A1 ILE 4 HG23 0.04 0.01 0.04 -0.04 0.93 0.99 2kp8A1 ILE 4 HD13 -0.03 0.02 0.10 -0.04 0.88 0.93 2kp8A1 HIS 5 H -0.34 0.37 -0.09 -0.55 8.41 7.80 2kp8A1 HIS 5 HA 0.01 -0.01 0.26 -0.75 4.63 4.13 2kp8A1 HIS 5 HB2 0.00 0.14 0.05 -0.04 3.26 3.42 2kp8A1 HIS 5 HB3 0.00 -0.03 0.08 -0.04 3.20 3.21 2kp8A1 HIS 5 HD2 0.02 -0.06 -0.10 -0.04 6.97 6.78 2kp8A1 HIS 5 HE1 0.02 0.02 -0.09 -0.04 7.75 7.66 2kp8A1 SER 6 H 0.02 0.54 -0.15 -0.55 8.46 8.32 2kp8A1 SER 6 HA 0.04 0.05 0.45 -0.75 4.49 4.27 2kp8A1 SER 6 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2kp8A1 SER 6 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 2kp8A1 LEU 7 H 0.02 0.28 -0.14 -0.55 8.37 7.98 2kp8A1 LEU 7 HA 0.01 0.07 0.40 -0.75 4.35 4.07 2kp8A1 LEU 7 HB2 0.02 0.10 0.10 -0.04 1.64 1.83 2kp8A1 LEU 7 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 2kp8A1 LEU 7 HG 0.01 0.01 -0.00 -0.04 1.64 1.61 2kp8A1 LEU 7 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2kp8A1 LEU 7 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2kp8A1 ILE 8 H 0.05 0.36 -0.09 -0.55 8.25 8.01 2kp8A1 ILE 8 HA 0.02 0.03 0.46 -0.75 4.18 3.94 2kp8A1 ILE 8 HB 0.07 0.06 0.13 -0.04 1.89 2.12 2kp8A1 ILE 8 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.45 2kp8A1 ILE 8 HG13 0.05 0.09 0.05 -0.04 1.21 1.36 2kp8A1 ILE 8 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 2kp8A1 ILE 8 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.80 2kp8A1 GLU 9 H 0.04 0.65 -0.12 -0.55 8.60 8.63 2kp8A1 GLU 9 HA 0.01 -0.00 0.47 -0.75 4.29 4.02 2kp8A1 GLU 9 HB2 0.03 0.04 0.14 -0.04 2.09 2.27 2kp8A1 GLU 9 HB3 0.03 0.10 0.24 -0.04 1.99 2.31 2kp8A1 GLU 9 HG2 0.01 -0.00 -0.16 -0.04 2.34 2.15 2kp8A1 GLU 9 HG3 0.01 -0.05 0.04 -0.04 2.34 2.29 2kp8A1 GLU 10 H 0.02 0.58 -0.07 -0.55 8.60 8.58 2kp8A1 GLU 10 HA 0.01 0.03 0.48 -0.75 4.29 4.05 2kp8A1 GLU 10 HB2 0.01 0.08 0.18 -0.04 2.09 2.32 2kp8A1 GLU 10 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 2kp8A1 GLU 10 HG2 0.01 0.10 0.09 -0.04 2.34 2.50 2kp8A1 GLU 10 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2kp8A1 SER 11 H 0.01 0.54 -0.17 -0.55 8.46 8.30 2kp8A1 SER 11 HA 0.01 0.02 0.52 -0.75 4.49 4.28 2kp8A1 SER 11 HB2 0.01 0.17 0.16 -0.04 3.95 4.25 2kp8A1 SER 11 HB3 0.01 0.05 0.16 -0.04 3.93 4.11 2kp8A1 GLN 12 H 0.01 0.72 -0.03 -0.55 8.47 8.62 2kp8A1 GLN 12 HA -0.00 -0.02 0.40 -0.75 4.36 3.99 2kp8A1 GLN 12 HB2 -0.00 0.05 0.16 -0.04 2.15 2.31 2kp8A1 GLN 12 HB3 0.00 0.11 0.26 -0.04 2.02 2.36 2kp8A1 GLN 12 HG2 -0.01 -0.01 -0.09 -0.04 2.40 2.26 2kp8A1 GLN 12 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.35 2kp8A1 GLN 12 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2kp8A1 GLN 12 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 2kp8A1 ASN 13 H 0.00 0.67 -0.05 -0.55 8.53 8.61 2kp8A1 ASN 13 HA -0.00 -0.01 0.42 -0.75 4.76 4.42 2kp8A1 ASN 13 HB2 0.00 0.11 0.16 -0.04 2.88 3.11 2kp8A1 ASN 13 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 2kp8A1 ASN 13 HD21 0.00 0.55 0.06 -0.04 7.03 7.61 2kp8A1 ASN 13 HD22 0.00 -0.07 0.00 -0.04 7.74 7.63 2kp8A1 GLN 14 H 0.00 0.34 -0.56 -0.55 8.47 7.70 2kp8A1 GLN 14 HA 0.00 0.00 0.59 -0.75 4.36 4.20 2kp8A1 GLN 14 HB2 0.00 0.21 0.28 -0.04 2.15 2.60 2kp8A1 GLN 14 HB3 0.00 -0.03 0.06 -0.04 2.02 2.02 2kp8A1 GLN 14 HG2 0.00 -0.02 0.04 -0.04 2.40 2.37 2kp8A1 GLN 14 HG3 0.00 -0.08 0.09 -0.04 2.39 2.36 2kp8A1 GLN 14 HE21 0.00 0.54 0.12 -0.04 6.97 7.59 2kp8A1 GLN 14 HE22 0.00 -0.07 -0.01 -0.04 7.69 7.57 2kp8A1 GLN 15 H 0.00 0.48 -0.12 -0.55 8.47 8.28 2kp8A1 GLN 15 HA -0.00 0.01 0.46 -0.75 4.36 4.08 2kp8A1 GLN 15 HB2 -0.00 0.20 0.23 -0.04 2.15 2.53 2kp8A1 GLN 15 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.02 2kp8A1 GLN 15 HG2 0.00 0.14 0.04 -0.04 2.40 2.54 2kp8A1 GLN 15 HG3 -0.00 -0.04 0.05 -0.04 2.39 2.36 2kp8A1 GLN 15 HE21 -0.00 -0.06 0.11 -0.04 6.97 6.98 2kp8A1 GLN 15 HE22 -0.00 0.33 0.14 -0.04 7.69 8.12 2kp8A1 GLU 16 H -0.00 0.36 -0.12 -0.55 8.60 8.29 2kp8A1 GLU 16 HA -0.00 0.03 0.45 -0.75 4.29 4.01 2kp8A1 GLU 16 HB2 -0.00 0.18 0.14 -0.04 2.09 2.36 2kp8A1 GLU 16 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 2kp8A1 GLU 16 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 2kp8A1 GLU 16 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2kp8A1 LYS 17 H -0.00 0.29 -0.31 -0.55 8.42 7.85 2kp8A1 LYS 17 HA -0.00 0.04 0.49 -0.75 4.32 4.09 2kp8A1 LYS 17 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 2kp8A1 LYS 17 HB3 0.00 0.12 0.20 -0.04 1.79 2.07 2kp8A1 LYS 17 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 2kp8A1 LYS 17 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 2kp8A1 LYS 17 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 2kp8A1 LYS 17 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2kp8A1 LYS 17 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 2kp8A1 LYS 17 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 2kp8A1 ASN 18 H -0.00 0.72 0.01 -0.55 8.53 8.72 2kp8A1 ASN 18 HA 0.00 0.01 0.39 -0.75 4.76 4.41 2kp8A1 ASN 18 HB2 -0.00 0.08 0.19 -0.04 2.88 3.11 2kp8A1 ASN 18 HB3 0.00 -0.06 0.06 -0.04 2.79 2.74 2kp8A1 ASN 18 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 2kp8A1 ASN 18 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 2kp8A1 GLU 19 H -0.00 0.67 -0.05 -0.55 8.60 8.67 2kp8A1 GLU 19 HA -0.00 0.03 0.52 -0.75 4.29 4.09 2kp8A1 GLU 19 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 2kp8A1 GLU 19 HB3 -0.00 0.15 0.14 -0.04 1.99 2.24 2kp8A1 GLU 19 HG2 -0.00 0.13 0.12 -0.04 2.34 2.54 2kp8A1 GLU 19 HG3 -0.00 -0.03 -0.16 -0.04 2.34 2.10 2kp8A1 GLN 20 H -0.00 0.48 -0.17 -0.55 8.47 8.24 2kp8A1 GLN 20 HA -0.00 0.04 0.47 -0.75 4.36 4.11 2kp8A1 GLN 20 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 2kp8A1 GLN 20 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 2kp8A1 GLN 20 HG2 -0.00 0.16 0.28 -0.04 2.40 2.79 2kp8A1 GLN 20 HG3 -0.00 -0.02 -0.06 -0.04 2.39 2.27 2kp8A1 GLN 20 HE21 -0.00 0.00 0.03 -0.04 6.97 6.97 2kp8A1 GLN 20 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2kp8A1 GLU 21 H -0.00 0.51 -0.16 -0.55 8.60 8.40 2kp8A1 GLU 21 HA -0.00 0.01 0.51 -0.75 4.29 4.06 2kp8A1 GLU 21 HB2 -0.00 0.09 0.22 -0.04 2.09 2.36 2kp8A1 GLU 21 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 2kp8A1 GLU 21 HG2 -0.00 0.04 0.07 -0.04 2.34 2.41 2kp8A1 GLU 21 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.24 2kp8A1 LEU 22 H -0.00 0.55 -0.14 -0.55 8.37 8.23 2kp8A1 LEU 22 HA -0.00 0.08 0.34 -0.75 4.35 4.02 2kp8A1 LEU 22 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 2kp8A1 LEU 22 HB3 -0.00 0.08 0.16 -0.04 1.64 1.83 2kp8A1 LEU 22 HG -0.00 0.02 -0.13 -0.04 1.64 1.49 2kp8A1 LEU 22 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2kp8A1 LEU 22 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2kp8A1 LEU 23 H -0.00 0.46 -0.26 -0.55 8.37 8.03 2kp8A1 LEU 23 HA -0.00 0.03 0.49 -0.75 4.35 4.12 2kp8A1 LEU 23 HB2 -0.00 0.06 0.10 -0.04 1.64 1.75 2kp8A1 LEU 23 HB3 -0.00 0.07 0.15 -0.04 1.64 1.82 2kp8A1 LEU 23 HG -0.00 0.00 -0.09 -0.04 1.64 1.51 2kp8A1 LEU 23 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 2kp8A1 LEU 23 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 2kp8A1 GLU 24 H -0.00 0.43 -0.21 -0.55 8.60 8.27 2kp8A1 GLU 24 HA -0.00 0.03 0.58 -0.75 4.29 4.14 2kp8A1 GLU 24 HB2 -0.00 0.01 0.14 -0.04 2.09 2.19 2kp8A1 GLU 24 HB3 -0.00 0.10 0.25 -0.04 1.99 2.29 2kp8A1 GLU 24 HG2 -0.00 -0.01 -0.17 -0.04 2.34 2.12 2kp8A1 GLU 24 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 2kp8A1 LEU 25 H -0.00 0.72 -0.03 -0.55 8.37 8.52 2kp8A1 LEU 25 HA -0.00 0.02 0.62 -0.75 4.35 4.24 2kp8A1 LEU 25 HB2 -0.00 0.09 0.16 -0.04 1.64 1.85 2kp8A1 LEU 25 HB3 -0.00 -0.04 0.16 -0.04 1.64 1.73 2kp8A1 LEU 25 HG -0.00 0.02 0.03 -0.04 1.64 1.65 2kp8A1 LEU 25 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 2kp8A1 LEU 25 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2kp8A1 ASP 26 H -0.00 0.34 -0.59 -0.55 8.40 7.60 2kp8A1 ASP 26 HA -0.00 0.17 0.49 -0.75 4.63 4.54 2kp8A1 ASP 26 HB2 -0.00 -0.09 0.11 -0.04 2.71 2.69 2kp8A1 ASP 26 HB3 -0.00 0.17 0.07 -0.04 2.70 2.90 2kp8A1 GLY 27 H -0.00 0.08 -0.23 -0.55 8.43 7.73 2kp8A1 GLY 27 HA2 -0.00 0.14 0.67 -0.51 4.01 4.31 2kp8A1 GLY 27 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.74 2kp8A1 ASP 28 H -0.00 0.39 -0.21 -0.55 8.40 8.03 2kp8A1 ASP 28 HA -0.00 0.08 0.65 -0.75 4.63 4.61 2kp8A1 ASP 28 HB2 0.00 -0.04 0.06 -0.04 2.71 2.69 2kp8A1 ASP 28 HB3 -0.00 0.06 -0.14 -0.04 2.70 2.58 2kp8A1 GLY 29 H 0.00 0.09 0.10 -0.55 8.43 8.08 2kp8A1 GLY 29 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 2kp8A1 GLY 29 HA3 0.00 0.21 0.71 -0.51 4.01 4.42 2kp8A1 PRO 30 HA 0.00 0.13 0.62 -0.51 4.44 4.68 2kp8A1 PRO 30 HB2 0.00 -0.10 0.04 -0.04 2.28 2.19 2kp8A1 PRO 30 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 2kp8A1 PRO 30 HG2 0.00 -0.07 0.12 -0.04 2.03 2.04 2kp8A1 PRO 30 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 2kp8A1 PRO 30 HD2 0.00 0.15 0.25 -0.04 3.68 4.04 2kp8A1 PRO 30 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2kp8A1 GLN 31 H 0.00 0.21 0.17 -0.55 8.47 8.30 2kp8A1 GLN 31 HA 0.00 0.18 0.27 -0.75 4.36 4.06 2kp8A1 GLN 31 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2kp8A1 GLN 31 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2kp8A1 GLN 31 HG2 0.00 0.04 0.04 -0.04 2.40 2.44 2kp8A1 GLN 31 HG3 0.00 0.09 0.04 -0.04 2.39 2.49 2kp8A1 GLN 31 HE21 0.00 0.04 0.03 -0.04 6.97 6.99 2kp8A1 GLN 31 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 2kp8A1 LEU 32 H 0.00 0.07 -0.28 -0.55 8.37 7.61 2kp8A1 LEU 32 HA 0.00 0.07 0.36 -0.75 4.35 4.02 2kp8A1 LEU 32 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2kp8A1 LEU 32 HB3 0.00 0.04 -0.01 -0.04 1.64 1.64 2kp8A1 LEU 32 HG 0.00 0.02 0.04 -0.04 1.64 1.66 2kp8A1 LEU 32 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 2kp8A1 LEU 32 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2kp8A1 LEU 33 H 0.00 0.52 -0.29 -0.55 8.37 8.05 2kp8A1 LEU 33 HA 0.00 -0.02 0.32 -0.75 4.35 3.90 2kp8A1 LEU 33 HB2 0.00 0.07 0.17 -0.04 1.64 1.84 2kp8A1 LEU 33 HB3 0.00 0.14 0.06 -0.04 1.64 1.80 2kp8A1 LEU 33 HG 0.00 0.08 0.05 -0.04 1.64 1.73 2kp8A1 LEU 33 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2kp8A1 LEU 33 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2kp8A1 SER 34 H 0.00 0.34 -0.23 -0.55 8.46 8.03 2kp8A1 SER 34 HA -0.00 0.07 0.40 -0.75 4.49 4.20 2kp8A1 SER 34 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.02 2kp8A1 SER 34 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 2kp8A1 GLY 35 H 0.00 0.30 -0.45 -0.55 8.43 7.73 2kp8A1 GLY 35 HA2 0.00 0.11 0.63 -0.51 4.01 4.25 2kp8A1 GLY 35 HA3 0.00 0.06 0.30 -0.51 4.01 3.86 2kp8A1 ILE 36 H 0.00 0.54 0.14 -0.55 8.25 8.38 2kp8A1 ILE 36 HA 0.00 -0.01 0.51 -0.75 4.18 3.94 2kp8A1 ILE 36 HB 0.00 0.12 0.22 -0.04 1.89 2.19 2kp8A1 ILE 36 HG12 0.00 0.08 0.05 -0.04 1.49 1.58 2kp8A1 ILE 36 HG13 0.00 -0.02 -0.04 -0.04 1.21 1.12 2kp8A1 ILE 36 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 2kp8A1 ILE 36 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 2kp8A1 VAL 37 H 0.00 0.57 -0.06 -0.55 8.24 8.20 2kp8A1 VAL 37 HA 0.00 0.01 0.31 -0.75 4.13 3.70 2kp8A1 VAL 37 HB -0.00 0.09 0.04 -0.04 2.12 2.20 2kp8A1 VAL 37 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 2kp8A1 VAL 37 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 2kp8A1 GLN 38 H -0.00 0.21 -0.52 -0.55 8.47 7.61 2kp8A1 GLN 38 HA -0.00 0.08 0.61 -0.75 4.36 4.30 2kp8A1 GLN 38 HB2 -0.00 0.04 0.08 -0.04 2.15 2.23 2kp8A1 GLN 38 HB3 -0.00 0.14 0.16 -0.04 2.02 2.28 2kp8A1 GLN 38 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.32 2kp8A1 GLN 38 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 2kp8A1 GLN 38 HE21 0.00 0.22 0.09 -0.04 6.97 7.24 2kp8A1 GLN 38 HE22 0.00 -0.06 -0.02 -0.04 7.69 7.57 2kp8A1 GLN 39 H 0.00 0.57 0.05 -0.55 8.47 8.55 2kp8A1 GLN 39 HA 0.00 0.03 0.45 -0.75 4.36 4.09 2kp8A1 GLN 39 HB2 0.00 0.07 0.11 -0.04 2.15 2.28 2kp8A1 GLN 39 HB3 0.00 0.03 0.19 -0.04 2.02 2.20 2kp8A1 GLN 39 HG2 0.00 -0.05 0.05 -0.04 2.40 2.36 2kp8A1 GLN 39 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 2kp8A1 GLN 39 HE21 0.00 -0.08 -0.17 -0.04 6.97 6.67 2kp8A1 GLN 39 HE22 0.00 0.00 -0.12 -0.04 7.69 7.53 2kp8A1 GLN 40 H 0.00 0.82 0.02 -0.55 8.47 8.77 2kp8A1 GLN 40 HA 0.00 0.02 0.52 -0.75 4.36 4.15 2kp8A1 GLN 40 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 2kp8A1 GLN 40 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2kp8A1 GLN 40 HG2 0.00 0.13 0.04 -0.04 2.40 2.54 2kp8A1 GLN 40 HG3 0.00 -0.01 -0.11 -0.04 2.39 2.23 2kp8A1 GLN 40 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 2kp8A1 GLN 40 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 2kp8A1 ASN 41 H 0.00 0.28 -0.50 -0.55 8.53 7.77 2kp8A1 ASN 41 HA 0.00 0.02 0.52 -0.75 4.76 4.54 2kp8A1 ASN 41 HB2 -0.00 0.14 0.18 -0.04 2.88 3.16 2kp8A1 ASN 41 HB3 -0.00 0.21 0.17 -0.04 2.79 3.13 2kp8A1 ASN 41 HD21 -0.00 0.05 -0.06 -0.04 7.03 6.98 2kp8A1 ASN 41 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 2kp8A1 ASN 42 H 0.00 0.40 -0.13 -0.55 8.53 8.25 2kp8A1 ASN 42 HA 0.00 0.03 0.53 -0.75 4.76 4.56 2kp8A1 ASN 42 HB2 0.00 0.14 0.18 -0.04 2.88 3.17 2kp8A1 ASN 42 HB3 0.00 -0.04 0.08 -0.04 2.79 2.79 2kp8A1 ASN 42 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 2kp8A1 ASN 42 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 2kp8A1 LEU 43 H 0.00 0.40 -0.27 -0.55 8.37 7.96 2kp8A1 LEU 43 HA 0.01 0.04 0.55 -0.75 4.35 4.19 2kp8A1 LEU 43 HB2 0.00 0.11 0.18 -0.04 1.64 1.89 2kp8A1 LEU 43 HB3 0.01 0.12 0.14 -0.04 1.64 1.86 2kp8A1 LEU 43 HG 0.01 0.00 0.02 -0.04 1.64 1.63 2kp8A1 LEU 43 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2kp8A1 LEU 43 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2kp8A1 LEU 44 H 0.00 0.59 -0.05 -0.55 8.37 8.36 2kp8A1 LEU 44 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 2kp8A1 LEU 44 HB2 0.00 0.19 0.22 -0.04 1.64 2.02 2kp8A1 LEU 44 HB3 0.00 0.11 0.19 -0.04 1.64 1.89 2kp8A1 LEU 44 HG 0.01 -0.03 0.04 -0.04 1.64 1.61 2kp8A1 LEU 44 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 2kp8A1 LEU 44 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2kp8A1 ARG 45 H 0.00 0.73 -0.08 -0.55 8.46 8.56 2kp8A1 ARG 45 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 2kp8A1 ARG 45 HB2 -0.00 0.05 0.13 -0.04 1.90 2.03 2kp8A1 ARG 45 HB3 0.00 0.09 0.20 -0.04 1.80 2.04 2kp8A1 ARG 45 HG2 -0.00 0.00 -0.15 -0.04 1.67 1.49 2kp8A1 ARG 45 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 2kp8A1 ARG 45 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2kp8A1 ARG 45 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 2kp8A1 ALA 46 H 0.01 0.41 -0.36 -0.55 8.40 7.92 2kp8A1 ALA 46 HA 0.01 0.01 0.53 -0.75 4.34 4.14 2kp8A1 ALA 46 HB3 0.01 0.04 0.16 -0.04 1.41 1.59 2kp8A1 ILE 47 H 0.01 0.71 0.00 -0.55 8.25 8.42 2kp8A1 ILE 47 HA 0.02 -0.01 0.49 -0.75 4.18 3.93 2kp8A1 ILE 47 HB 0.02 0.13 0.22 -0.04 1.89 2.22 2kp8A1 ILE 47 HG12 0.02 -0.05 0.05 -0.04 1.49 1.46 2kp8A1 ILE 47 HG13 0.01 0.14 0.07 -0.04 1.21 1.40 2kp8A1 ILE 47 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.82 2kp8A1 ILE 47 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2kp8A1 GLU 48 H 0.02 0.74 -0.05 -0.55 8.60 8.76 2kp8A1 GLU 48 HA 0.03 -0.03 0.44 -0.75 4.29 3.98 2kp8A1 GLU 48 HB2 0.00 -0.00 0.10 -0.04 2.09 2.14 2kp8A1 GLU 48 HB3 -0.00 0.11 0.18 -0.04 1.99 2.23 2kp8A1 GLU 48 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.26 2kp8A1 GLU 48 HG3 -0.03 0.02 -0.15 -0.04 2.34 2.14 2kp8A1 ALA 49 H 0.02 0.63 -0.10 -0.55 8.40 8.40 2kp8A1 ALA 49 HA 0.06 -0.00 0.45 -0.75 4.34 4.10 2kp8A1 ALA 49 HB3 0.03 0.03 0.16 -0.04 1.41 1.58 2kp8A1 GLN 50 H 0.04 0.73 -0.06 -0.55 8.47 8.63 2kp8A1 GLN 50 HA 0.04 0.00 0.55 -0.75 4.36 4.19 2kp8A1 GLN 50 HB2 0.03 0.11 0.21 -0.04 2.15 2.46 2kp8A1 GLN 50 HB3 0.03 -0.07 0.06 -0.04 2.02 2.00 2kp8A1 GLN 50 HG2 0.02 -0.06 0.06 -0.04 2.40 2.38 2kp8A1 GLN 50 HG3 0.02 0.15 0.08 -0.04 2.39 2.60 2kp8A1 GLN 50 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 2kp8A1 GLN 50 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2kp8A1 GLN 51 H 0.05 0.67 -0.09 -0.55 8.47 8.56 2kp8A1 GLN 51 HA 0.07 -0.04 0.51 -0.75 4.36 4.14 2kp8A1 GLN 51 HB2 0.08 -0.03 0.12 -0.04 2.15 2.28 2kp8A1 GLN 51 HB3 0.07 0.14 0.24 -0.04 2.02 2.43 2kp8A1 GLN 51 HG2 0.19 -0.05 -0.03 -0.04 2.40 2.46 2kp8A1 GLN 51 HG3 0.11 0.06 -0.15 -0.04 2.39 2.37 2kp8A1 GLN 51 HE21 0.08 0.05 0.10 -0.04 6.97 7.16 2kp8A1 GLN 51 HE22 0.08 -0.02 0.04 -0.04 7.69 7.75 2kp8A1 HIS 52 H 0.14 0.64 -0.12 -0.55 8.41 8.52 2kp8A1 HIS 52 HA 0.00 -0.01 0.50 -0.75 4.63 4.37 2kp8A1 HIS 52 HB2 -0.02 0.04 0.14 -0.04 3.26 3.38 2kp8A1 HIS 52 HB3 -0.01 0.15 0.18 -0.04 3.20 3.48 2kp8A1 HIS 52 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 2kp8A1 HIS 52 HE1 -0.10 -0.00 0.01 -0.04 7.75 7.61 2kp8A1 LEU 53 H 0.06 0.47 -0.17 -0.55 8.37 8.18 2kp8A1 LEU 53 HA -0.06 0.02 0.65 -0.75 4.35 4.20 2kp8A1 LEU 53 HB2 0.03 0.13 0.27 -0.04 1.64 2.02 2kp8A1 LEU 53 HB3 0.02 -0.04 0.07 -0.04 1.64 1.64 2kp8A1 LEU 53 HG 0.02 -0.00 0.03 -0.04 1.64 1.65 2kp8A1 LEU 53 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2kp8A1 LEU 53 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 2kp8A1 LEU 54 H 0.03 0.66 0.02 -0.55 8.37 8.54 2kp8A1 LEU 54 HA 0.03 -0.00 0.54 -0.75 4.35 4.17 2kp8A1 LEU 54 HB2 0.05 0.13 0.24 -0.04 1.64 2.02 2kp8A1 LEU 54 HB3 0.04 -0.05 0.03 -0.04 1.64 1.61 2kp8A1 LEU 54 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 2kp8A1 LEU 54 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2kp8A1 LEU 54 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2kp8A1 GLN 55 H 0.03 0.57 -0.14 -0.55 8.47 8.39 2kp8A1 GLN 55 HA 0.07 -0.00 0.50 -0.75 4.36 4.18 2kp8A1 GLN 55 HB2 -0.04 0.20 0.20 -0.04 2.15 2.47 2kp8A1 GLN 55 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2kp8A1 GLN 55 HG2 0.11 -0.06 0.04 -0.04 2.40 2.45 2kp8A1 GLN 55 HG3 0.11 0.11 0.07 -0.04 2.39 2.64 2kp8A1 GLN 55 HE21 0.20 -0.05 -0.09 -0.04 6.97 6.99 2kp8A1 GLN 55 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.54 2kp8A1 LEU 56 H -0.06 0.45 -0.18 -0.55 8.37 8.03 2kp8A1 LEU 56 HA 0.21 0.01 0.43 -0.75 4.35 4.25 2kp8A1 LEU 56 HB2 -0.17 0.16 0.22 -0.04 1.64 1.81 2kp8A1 LEU 56 HB3 0.01 0.10 0.22 -0.04 1.64 1.92 2kp8A1 LEU 56 HG 0.25 -0.05 0.01 -0.04 1.64 1.81 2kp8A1 LEU 56 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 2kp8A1 LEU 56 HD23 0.03 -0.00 0.01 -0.04 0.89 0.90 2kp8A1 THR 57 H 0.06 0.62 -0.03 -0.55 8.28 8.38 2kp8A1 THR 57 HA 0.04 0.03 0.53 -0.75 4.39 4.24 2kp8A1 THR 57 HB 0.02 -0.04 0.07 -0.04 4.32 4.32 2kp8A1 THR 57 HG23 0.02 0.04 0.05 -0.04 1.22 1.29 2kp8A1 VAL 58 H 0.07 0.56 -0.05 -0.55 8.24 8.26 2kp8A1 VAL 58 HA 0.03 0.02 0.42 -0.75 4.13 3.84 2kp8A1 VAL 58 HB 0.05 0.07 0.17 -0.04 2.12 2.37 2kp8A1 VAL 58 HG13 0.09 0.01 0.04 -0.04 0.97 1.07 2kp8A1 VAL 58 HG23 0.03 -0.02 0.06 -0.04 0.95 0.98 2kp8A1 TRP 59 H 0.25 0.45 -0.25 -0.55 7.97 7.87 2kp8A1 TRP 59 HA -0.00 0.03 0.62 -0.75 4.62 4.51 2kp8A1 TRP 59 HB2 -0.01 0.01 0.13 -0.04 3.23 3.32 2kp8A1 TRP 59 HB3 -0.03 0.12 0.23 -0.04 3.23 3.52 2kp8A1 TRP 59 HD1 -0.00 -0.01 0.03 -0.04 7.22 7.20 2kp8A1 TRP 59 HE1 -0.00 -0.01 -0.02 -0.04 10.20 10.13 2kp8A1 TRP 59 HE3 -0.04 0.14 0.13 -0.04 7.59 7.79 2kp8A1 TRP 59 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.38 2kp8A1 TRP 59 HZ3 -0.02 -0.01 0.02 -0.04 7.13 7.08 2kp8A1 TRP 59 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.13 2kp8A1 GLY 60 H 0.09 0.67 -0.00 -0.55 8.43 8.64 2kp8A1 GLY 60 HA2 -0.69 -0.02 0.44 -0.51 4.01 3.23 2kp8A1 GLY 60 HA3 -0.18 0.12 0.40 -0.51 4.01 3.84 2kp8A1 ILE 61 H -0.09 0.73 -0.09 -0.55 8.25 8.25 2kp8A1 ILE 61 HA -0.10 -0.02 0.42 -0.75 4.18 3.73 2kp8A1 ILE 61 HB -0.03 0.12 0.15 -0.04 1.89 2.09 2kp8A1 ILE 61 HG12 -0.04 -0.05 0.04 -0.04 1.49 1.41 2kp8A1 ILE 61 HG13 -0.04 0.04 0.08 -0.04 1.21 1.25 2kp8A1 ILE 61 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.80 2kp8A1 ILE 61 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2kp8A1 LYS 62 H -0.13 0.42 -0.31 -0.55 8.42 7.84 2kp8A1 LYS 62 HA -0.06 0.01 0.55 -0.75 4.32 4.06 2kp8A1 LYS 62 HB2 -0.08 0.17 0.23 -0.04 1.87 2.14 2kp8A1 LYS 62 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.74 2kp8A1 LYS 62 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.42 2kp8A1 LYS 62 HG3 -0.00 0.21 0.17 -0.04 1.46 1.79 2kp8A1 LYS 62 HD2 0.10 -0.00 0.08 -0.04 1.69 1.83 2kp8A1 LYS 62 HD3 0.05 -0.04 0.04 -0.04 1.68 1.69 2kp8A1 LYS 62 HE2 0.06 -0.04 0.00 -0.04 2.99 2.97 2kp8A1 LYS 62 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 2kp8A1 GLN 63 H -0.39 0.54 -0.02 -0.55 8.47 8.06 2kp8A1 GLN 63 HA -0.19 0.03 0.45 -0.75 4.36 3.89 2kp8A1 GLN 63 HB2 -0.64 0.12 0.18 -0.04 2.15 1.77 2kp8A1 GLN 63 HB3 -0.39 -0.03 0.04 -0.04 2.02 1.60 2kp8A1 GLN 63 HG2 -1.01 0.11 -0.01 -0.04 2.40 1.45 2kp8A1 GLN 63 HG3 -1.62 -0.03 -0.04 -0.04 2.39 0.66 2kp8A1 GLN 63 HE21 -0.15 0.00 0.06 -0.04 6.97 6.85 2kp8A1 GLN 63 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 2kp8A1 LEU 64 H -0.22 0.69 0.01 -0.55 8.37 8.30 2kp8A1 LEU 64 HA -0.11 0.04 0.56 -0.75 4.35 4.09 2kp8A1 LEU 64 HB2 -0.12 0.09 0.15 -0.04 1.64 1.72 2kp8A1 LEU 64 HB3 -0.08 -0.03 -0.00 -0.04 1.64 1.49 2kp8A1 LEU 64 HG -0.09 -0.03 0.05 -0.04 1.64 1.53 2kp8A1 LEU 64 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 2kp8A1 LEU 64 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 2kp8A1 GLN 65 H -0.09 0.59 -0.11 -0.55 8.47 8.30 2kp8A1 GLN 65 HA -0.04 -0.04 0.44 -0.75 4.36 3.97 2kp8A1 GLN 65 HB2 -0.05 0.07 0.20 -0.04 2.15 2.33 2kp8A1 GLN 65 HB3 -0.05 0.08 0.27 -0.04 2.02 2.28 2kp8A1 GLN 65 HG2 -0.03 0.00 -0.09 -0.04 2.40 2.24 2kp8A1 GLN 65 HG3 -0.03 -0.07 0.08 -0.04 2.39 2.34 2kp8A1 GLN 65 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2kp8A1 GLN 65 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.62 2kp8A1 ALA 66 H -0.07 0.63 -0.14 -0.55 8.40 8.27 2kp8A1 ALA 66 HA -0.03 0.01 0.40 -0.75 4.34 3.97 2kp8A1 ALA 66 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2kp8A1 ARG 67 H -0.06 0.28 -0.45 -0.55 8.46 7.68 2kp8A1 ARG 67 HA -0.03 0.08 0.58 -0.75 4.34 4.22 2kp8A1 ARG 67 HB2 -0.05 0.14 0.20 -0.04 1.90 2.14 2kp8A1 ARG 67 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.71 2kp8A1 ARG 67 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 2kp8A1 ARG 67 HG3 -0.06 0.05 0.02 -0.04 1.67 1.65 2kp8A1 ARG 67 HD2 -0.06 -0.06 -0.01 -0.04 3.22 3.04 2kp8A1 ARG 67 HD3 -0.09 0.08 -0.00 -0.04 3.22 3.17 2kp8A1 ILE 68 H -0.04 0.60 0.09 -0.55 8.25 8.35 2kp8A1 ILE 68 HA -0.02 0.05 0.47 -0.75 4.18 3.92 2kp8A1 ILE 68 HB -0.04 0.16 0.13 -0.04 1.89 2.11 2kp8A1 ILE 68 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 2kp8A1 ILE 68 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.20 2kp8A1 ILE 68 HG23 -0.03 0.02 0.04 -0.04 0.93 0.93 2kp8A1 ILE 68 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.80 2kp8A1 LEU 69 H -0.03 0.69 -0.05 -0.55 8.37 8.44 2kp8A1 LEU 69 HA -0.01 -0.03 0.32 -0.75 4.35 3.88 2kp8A1 LEU 69 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 2kp8A1 LEU 69 HB3 -0.02 0.11 0.07 -0.04 1.64 1.76 2kp8A1 LEU 69 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 2kp8A1 LEU 69 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2kp8A1 LEU 69 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2kp8A1 ALA 70 H -0.02 0.23 -0.72 -0.55 8.40 7.35 2kp8A1 ALA 70 HA -0.01 0.06 0.54 -0.75 4.34 4.17 2kp8A1 ALA 70 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 2kp8A1 VAL 71 H -0.01 0.22 -0.31 -0.55 8.24 7.59 2kp8A1 VAL 71 HA -0.01 0.14 0.81 -0.75 4.13 4.31 2kp8A1 VAL 71 HB -0.01 0.03 0.07 -0.04 2.12 2.17 2kp8A1 VAL 71 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 2kp8A1 VAL 71 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.78 2kp8A1 GLU 72 H -0.01 0.53 0.17 -0.55 8.60 8.74 2kp8A1 GLU 72 HA -0.01 0.08 0.40 -0.75 4.29 4.01 2kp8A1 GLU 72 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2kp8A1 GLU 72 HB3 -0.01 0.10 0.07 -0.04 1.99 2.11 2kp8A1 GLU 72 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 2kp8A1 GLU 72 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28